2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane

C22H39F3O3 — CID 19026627

IUPAC2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCCOC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C22H39F3O3/c1-2-3-4-5-6-7-15-26-20-12-10-19(11-13-20)21-27-16-18(17-28-21)9-8-14-22(23,24)25/h18-21H,2-17H2,1H3
InChIKeyWTHSECVUJNOURZ-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.64
Rot. Bonds12

About 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane

2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026627) has the molecular formula C22H39F3O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026627
Molecular FormulaC22H39F3O3
Molecular Weight408.55 g/mol
Exact Mass408.29
IUPAC Name2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCCOC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C22H39F3O3/c1-2-3-4-5-6-7-15-26-20-12-10-19(11-13-20)21-27-16-18(17-28-21)9-8-14-22(23,24)25/h18-21H,2-17H2,1H3
InChIKeyWTHSECVUJNOURZ-UHFFFAOYSA-N
XLogP6.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026627) is 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCCCOC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1.
What is the InChIKey of 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is WTHSECVUJNOURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O3/c1-2-3-4-5-6-7-15-26-20-12-10-19(11-13-20)21-27-16-18(17-28-21)9-8-14-22(23,24)25/h18-21H,2-17H2,1H3.
What are the key properties of 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 408.55 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxycyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).